19324 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 5 7 7 8 4 11 28 5 6 20 8 21 9 22 23 12 13 24 25 10 26 27 11 29 30 31 32 14 33 34 15 16 35 36 37 17 38 18 39 19 40 19 41 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 4 3 5 6 20 3 1 5 1 4 8 21 3 1 7 1 2 12 13 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 0.131 -0.7478 2.7936 2.339 1.1945 3.4931 -1.0658 0.5219 4.6778 5.0816 3.8825 -1.5247 -2.1577 -1.8245 -3.4038 -1.9124 -4.4049 -2.9135 -4.1597 1.962 1.525 3.8213 3.1663 1.0515 0.3494 5.5253 4.4053 2.0126 5.8584 5.5178 3.5291 4.1944 -2.3938 -0.7277 -2.6824 -0.9647 -2.0692 -3.611 -0.9558 -5.3746 -2.723 -4.9389 0.4725 1.5316 -0.2732 -0.1385 0.8717 0.305 1.0263 0.9622 -0.6516 -0.8466 -1.243 2.2034 -0.0303 1.7728 0.294 -1.3228 -0.6746 -2.2915 -1.9674 -1.1168 1.8657 1.3169 0.3453 1.6002 -0.0205 -0.2648 -1.6201 -0.5667 -1.6164 0.0838 -2.243 -1.2958 2.7129 2.9581 1.0966 1.2851 2.6529 1.2919 -1.6137 -0.423 -3.2983 -2.7217 0.5804 -1.3149 1.158 -0.2317 -0.2873 -1.1413 -0.002 -1.6325 -1.037 0.4204 1.2784 0.8575 -0.0821 2.283 -0.6181 0.3809 -0.6912 0.3077 -0.2284 -0.5603 0.0429 -0.8698 -2.1865 -2.3445 -2.0857 -1.6134 -1.4741 1.7445 0.4896 0.8056 0.9989 2.3271 0.4253 0.8892 2.3406 2.7527 2.8876 -0.9941 0.8046 -1.1108 0.6678 -0.286 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00004B7C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 33.553 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.637 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17775284963053389994 10465860 250 18202280338223221417 11046707 91 18408322189690898486 11315181 36 18411420601258735104 11578080 2 18189035620691848052 11796584 16 18409727383026822023 12363563 72 18059580242886780687 12553582 1 17749404637126405792 12633257 1 17775019967728895545 12824470 246 18408603673204679475 13544653 18 18269553995533257875 13583140 156 16701736030450667270 14178342 30 18129107719019547822 14289901 80 17418091005920735460 14341114 328 12103568627746240127 14576447 43 17967250931777780654 15806764 133 15554181285249654432 16752209 62 18336817624469399475 17804303 29 18410571820946973855 1798214 20 17968090958239466854 18186145 218 14201391694584037509 18222031 100 17131553954763865661 18915474 69 18040435503738243574 193927 3 18338526329768560279 19862831 5 15864070962204427628 200 152 17385723582521999828 20281475 54 18335421214959028114 20374829 77 18334851740586547327 20645477 70 16081088139415753002 20671657 53 18187645855389706589 21033648 29 15769200640921122298 21250096 35 18337105760776959695 21452121 71 18334862761261684213 22646028 28 18186799175680864994 22854114 59 15410895162899472486 23175994 123 18201998867726152889 23402539 116 17989202629981556221 23503958 8 18200599090465861474 23557571 272 17488756587862287745 23559900 14 18339915013044099192 3004659 81 17894342289748669198 3086196 2 18202286887658146233 312423 11 18272382991997490344 339767 52 18187635921362673434 3729539 64 12470015907297752912 4028521 119 11386361539075037670 59755656 520 17699580134480768345 7226269 152 18059576837558451329 81228 2 17702128927188153009 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 374.29 9.42 2.08 1.51 7.04 0.03 0.29 -5.72 -0.36 -2.18 0.64 0.41 0.61 -0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 786.986 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 210.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 47 46 26 34 8 39 45 10 28 42 48 14 33 19 20 54 6 22 55 13 41 49 12 37 35 32 25 38 21 50 3 40 52 30 4 43 7 53 2 9 18 51 29 44 11 31 27 16 23 24 5 36 15 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.56 11 0.27 13 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.56 28 0.36 3 -0.9 38 0.15 39 0.15 4 0.27 40 0.15 41 0.15 42 0.15 5 0.28 7 0.7 8 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 3 cation 1 3 donor 5 1 2 5 7 8 rings 6 13 15 16 17 18 19 rings 6 3 4 6 9 10 11 rings 19 3 0 3 0 0 0 0 1 1